Data · dataset · 2022
ML-ready Curie temperatures and descriptors extracted from the JuHemd database
Listed in Materials Cloud Archive
The uploaded archive provides a ML-ready data set extracted from the juHemd database (see references) augmented with supplemental data for atomic descriptors.
Description
Descriptors provided in this data set include structural, magnetic, atomic quantities as well as derived (summed) quantities. In total, 118 possible descriptors are included of which 12 are DFT generated.
For each simulation type (LDA/GGA) there is also a data set cleaned from DFT data available. After data cleaning and preprocessing we extracted 387 LDA calculated magnetic Heusler structures as well as 408 GGA structures which have a full structural and magnetic data set. As we only aim at magnetic compounds, we chose to filter out compounds from the original JuHemd which have at least 0.1 Bohr magneton as total absolute magnetic moment.
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For each data file there is an existing descriptor file naming all the descriptors included in the data set.
Links
Where it is published
- Materials Cloud Archive record archive.materialscloud.org/records/scq3x-47j11 ↗
landing page · from archive materialscloud org
- DOI doi.org/10.24435/materialscloud:w1-yf ↗
DOI / persistent id · from archive materialscloud org
Catalogue records · 1
- InvenioRDM API archive.materialscloud.org/api/records/scq3x-47j11 ↗
metadata API · from archive materialscloud org
Topics
- Stated by source
- critical temperature · Curie temperature · density functional theory · electronic structure · Heusler alloy · JuDFT · KKR · Machine-learning · Magnetic · magnetic phase transition · magnetic structure · MaX · Monte Carlo
- From keywords
- Computer Science & AI · Density functional theory · Machine learning
- Inferred from text
- Simulation 75%
Provenance · 1 source records, 23 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Materials Cloud Archive | scq3x-47j11 | 2 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[field].anzsrc:group:4611 | mapping · archive materialscloud org | vocabulary-mapper@1.0.0 | keywords['Machine learning'] |
| concepts[field].local:field:computer-science-ai | mapping · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[method].local:method:dft | mapping · archive materialscloud org | vocabulary-mapper@1.0.0 | keywords['Density-functional theory'] |
| concepts[method].local:method:simulation | enrichment · archive materialscloud org | keyword-concept-rules@1.0.0 | title+description (75%) |
| concepts[topic].invenio_subject:archive_materialscloud_org:critical-temperature | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:curie-temperature | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:density-functional-theory | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:electronic-structure | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:heusler-alloy | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:judft | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:kkr | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:machine-learning | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:magnetic | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:magnetic-phase-transition | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:magnetic-structure | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:max | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| concepts[topic].invenio_subject:archive_materialscloud_org:monte-carlo | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| description | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/description |
| license | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| publication_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | |
| title | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 | /metadata/title |
| updated_date | source · archive materialscloud org | connector:archive_materialscloud_org@1.0.0 |